IDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C2 | sing | 2.09Å | 2.13Å | |
| I2 | C4 | sing | 2.09Å | 2.11Å | |
| I3 | C6 | sing | 2.10Å | 2.13Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| O2 | C9 | sing | 1.35Å | 1.25Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | C9 | doub | 1.22Å | 1.23Å | |
| N1 | C3 | sing | 1.40Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.46Å | Aromatic |
| C1 | C9 | sing | 1.48Å | 1.53Å | |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H8C1 | sing | 1.09Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C19 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| I4 | C13 | sing | 2.10Å | 2.11Å | |
| I5 | C15 | sing | 2.10Å | 2.09Å | |
| I6 | C17 | sing | 2.10Å | 2.10Å | |
| O4 | C18 | doub | 1.21Å | 1.23Å | |
| O5 | C20 | sing | 1.35Å | 1.26Å | |
| O5 | HA | sing | 0.97Å | 0.95Å | |
| O6 | C20 | doub | 1.22Å | 1.24Å | |
| N2 | C14 | sing | 1.40Å | 1.45Å | |
| N2 | C18 | sing | 1.35Å | 1.37Å | |
| N2 | HB | sing | 0.97Å | 1.02Å | |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | C20 | sing | 1.48Å | 1.54Å | |
| C13 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C2 | C1 | 117.0° | 120.1° |
| I1 | C2 | C3 | 123.0° | 120.1° |
| I2 | C4 | C3 | 120.4° | 119.9° |
| I2 | C4 | C5 | 117.4° | 119.9° |
| I3 | C6 | C1 | 120.5° | 120.0° |
| I3 | C6 | C5 | 119.1° | 120.0° |
| O1 | C7 | N1 | 122.9° | 120.0° |
| O1 | C7 | C8 | 122.4° | 120.0° |
| C9 | O2 | H2 | 127.1° | 120.0° |
| O2 | C9 | O3 | 127.1° | 120.0° |
| O2 | C9 | C1 | 116.1° | 120.0° |
| O3 | C9 | C1 | 116.8° | 120.0° |
| C3 | N1 | C7 | 132.7° | 120.0° |
| C3 | N1 | H1 | 113.6° | 120.1° |
| N1 | C3 | C2 | 125.9° | 120.0° |
| N1 | C3 | C4 | 115.7° | 120.0° |
| C7 | N1 | H1 | 113.6° | 119.9° |
| N1 | C7 | C8 | 114.7° | 120.0° |
| C2 | C1 | C6 | 119.4° | 119.8° |
| C2 | C1 | C9 | 120.7° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.7° |
| C6 | C1 | C9 | 119.8° | 120.1° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.2° |
| C4 | C5 | C6 | 119.5° | 120.2° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C7 | C8 | C10 | 113.1° | 109.4° |
| C7 | C8 | H8C1 | 110.9° | 109.4° |
| C7 | C8 | H8C2 | 110.9° | 109.5° |
| C10 | C8 | H8C1 | 110.9° | 109.5° |
| C10 | C8 | H8C2 | 110.9° | 109.5° |
| C8 | C10 | C11 | 115.1° | 109.5° |
| C8 | C10 | H101 | 110.2° | 109.5° |
| C8 | C10 | H102 | 110.2° | 109.5° |
| H8C1 | C8 | H8C2 | 99.4° | 109.5° |
| C11 | C10 | H101 | 110.2° | 109.5° |
| C11 | C10 | H102 | 110.2° | 109.4° |
| C10 | C11 | C19 | 111.2° | 109.5° |
| C10 | C11 | H111 | 111.6° | 109.5° |
| C10 | C11 | H112 | 111.6° | 109.5° |
| H101 | C10 | H102 | 100.1° | 109.4° |
| C19 | C11 | H111 | 111.6° | 109.5° |
| C19 | C11 | H112 | 111.6° | 109.5° |
| C11 | C19 | C18 | 113.1° | 109.5° |
| C11 | C19 | H191 | 110.9° | 109.5° |
| C11 | C19 | H192 | 110.9° | 109.5° |
| H111 | C11 | H112 | 98.8° | 109.4° |
| I4 | C13 | C12 | 118.4° | 120.1° |
| I4 | C13 | C14 | 120.3° | 120.1° |
| I5 | C15 | C14 | 122.5° | 119.9° |
| I5 | C15 | C16 | 116.0° | 119.9° |
| I6 | C17 | C12 | 120.1° | 120.0° |
| I6 | C17 | C16 | 118.8° | 120.0° |
| O4 | C18 | N2 | 122.6° | 120.0° |
| O4 | C18 | C19 | 122.4° | 120.0° |
| C20 | O5 | HA | 126.9° | 120.0° |
| O5 | C20 | O6 | 127.0° | 120.0° |
| O5 | C20 | C12 | 116.8° | 120.0° |
| O6 | C20 | C12 | 116.2° | 120.0° |
| C14 | N2 | C18 | 125.9° | 120.0° |
| C14 | N2 | HB | 117.0° | 120.0° |
| N2 | C14 | C13 | 120.3° | 120.0° |
| N2 | C14 | C15 | 121.1° | 120.0° |
| C18 | N2 | HB | 117.1° | 120.0° |
| N2 | C18 | C19 | 115.0° | 120.0° |
| C13 | C12 | C17 | 118.1° | 119.7° |
| C13 | C12 | C20 | 121.3° | 120.1° |
| C12 | C13 | C14 | 121.3° | 119.8° |
| C17 | C12 | C20 | 120.5° | 120.2° |
| C12 | C17 | C16 | 121.1° | 120.0° |
| C13 | C14 | C15 | 118.5° | 120.0° |
| C14 | C15 | C16 | 121.6° | 120.2° |
| C15 | C16 | C17 | 119.3° | 120.3° |
| C15 | C16 | H16 | 120.4° | 119.8° |
| C17 | C16 | H16 | 120.3° | 119.9° |
| C18 | C19 | H191 | 110.9° | 109.4° |
| C18 | C19 | H192 | 110.9° | 109.5° |
| H191 | C19 | H192 | 99.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C2 | C3 | N1 | 1.0° | 0.3° |
| I1 | C2 | C1 | C3 | 179.3° | 179.5° |
| I1 | C2 | C1 | C6 | 179.2° | 180.0° |
| I1 | C2 | C1 | C9 | 0.1° | 0.3° |
| I1 | C2 | C3 | C4 | 179.6° | 180.0° |
| I2 | C4 | C3 | N1 | 0.7° | 0.0° |
| I2 | C4 | C3 | C2 | 179.5° | 179.7° |
| I2 | C4 | C3 | C5 | 179.0° | 180.0° |
| I2 | C4 | C5 | C6 | 179.1° | 180.0° |
| I2 | C4 | C5 | H5 | 0.9° | 0.0° |
| I3 | C6 | C1 | C2 | 178.4° | 179.8° |
| I3 | C6 | C1 | C5 | 179.0° | 180.0° |
| I3 | C6 | C1 | C9 | 0.9° | 0.0° |
| I3 | C6 | C5 | C4 | 178.5° | 180.0° |
| I3 | C6 | C5 | H5 | 1.5° | 0.0° |
| O1 | C7 | N1 | C3 | 0.1° | 5.2° |
| O1 | C7 | N1 | C8 | 179.8° | 180.0° |
| O1 | C7 | N1 | H1 | 179.9° | 174.8° |
| O1 | C7 | C8 | C10 | 164.5° | 0.0° |
| O1 | C7 | C8 | H8C1 | 39.2° | 120.0° |
| O1 | C7 | C8 | H8C2 | 70.2° | 120.0° |
| O2 | C9 | O3 | C1 | 179.5° | 180.0° |
| O2 | C9 | C1 | C2 | 97.7° | 89.8° |
| O2 | C9 | C1 | C6 | 81.6° | 90.0° |
| H2 | O2 | C9 | O3 | 180.0° | 0.1° |
| H2 | O2 | C9 | C1 | 0.5° | 179.9° |
| O3 | C9 | C1 | C2 | 81.9° | 90.3° |
| O3 | C9 | C1 | C6 | 98.8° | 90.0° |
| C3 | N1 | C7 | H1 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 178.3° | 179.7° |
| N1 | C3 | C2 | C4 | 178.6° | 179.7° |
| N1 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | N1 | C7 | C8 | 179.9° | 174.8° |
| C7 | N1 | C3 | C2 | 42.1° | 58.6° |
| C7 | N1 | C3 | C4 | 139.2° | 121.1° |
| N1 | C7 | C8 | C10 | 15.8° | 180.0° |
| N1 | C7 | C8 | H8C1 | 141.0° | 60.0° |
| N1 | C7 | C8 | H8C2 | 109.5° | 60.0° |
| H1 | N1 | C3 | C2 | 137.9° | 121.3° |
| H1 | N1 | C3 | C4 | 40.8° | 58.9° |
| H1 | N1 | C7 | C8 | 0.1° | 5.3° |
| C2 | C1 | C6 | C9 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C9 | C1 | C2 | C3 | 179.5° | 179.7° |
| C9 | C1 | C6 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C7 | C8 | C10 | H8C1 | 125.3° | 120.0° |
| C7 | C8 | C10 | H8C2 | 125.3° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 116.8° | 120.0° |
| C7 | C8 | C10 | C11 | 173.7° | 180.0° |
| C7 | C8 | C10 | H101 | 61.0° | 60.0° |
| C7 | C8 | C10 | H102 | 48.5° | 60.0° |
| C10 | C8 | H8C1 | H8C2 | 116.7° | 120.0° |
| C8 | C10 | C11 | H101 | 125.3° | 120.0° |
| C8 | C10 | C11 | H102 | 125.3° | 120.0° |
| C8 | C10 | H101 | H102 | 116.0° | 120.0° |
| C8 | C10 | C11 | C19 | 175.6° | 180.0° |
| C8 | C10 | C11 | H111 | 50.3° | 60.0° |
| C8 | C10 | C11 | H112 | 59.1° | 60.0° |
| H8C1 | C8 | C10 | C11 | 48.4° | 60.0° |
| H8C1 | C8 | C10 | H101 | 173.7° | 180.0° |
| H8C1 | C8 | C10 | H102 | 76.8° | 60.0° |
| H8C2 | C8 | C10 | C11 | 61.0° | 60.0° |
| H8C2 | C8 | C10 | H101 | 64.3° | 60.0° |
| H8C2 | C8 | C10 | H102 | 173.8° | 180.0° |
| C11 | C10 | H101 | H102 | 116.0° | 119.9° |
| C10 | C11 | C19 | H111 | 125.2° | 120.0° |
| C10 | C11 | C19 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 117.5° | 120.0° |
| C10 | C11 | C19 | C18 | 89.1° | 180.0° |
| C10 | C11 | C19 | H191 | 145.6° | 60.0° |
| C10 | C11 | C19 | H192 | 36.2° | 60.0° |
| H101 | C10 | C11 | C19 | 59.1° | 60.0° |
| H101 | C10 | C11 | H111 | 175.6° | 180.0° |
| H101 | C10 | C11 | H112 | 66.1° | 60.0° |
| H102 | C10 | C11 | C19 | 50.3° | 60.0° |
| H102 | C10 | C11 | H111 | 74.9° | 60.1° |
| H102 | C10 | C11 | H112 | 175.6° | 180.0° |
| C19 | C11 | H111 | H112 | 117.5° | 120.0° |
| C11 | C19 | C18 | O4 | 92.5° | 0.0° |
| C11 | C19 | C18 | N2 | 87.0° | 180.0° |
| C11 | C19 | C18 | H191 | 125.3° | 120.0° |
| C11 | C19 | C18 | H192 | 125.3° | 120.0° |
| C11 | C19 | H191 | H192 | 116.8° | 120.0° |
| H111 | C11 | C19 | C18 | 36.2° | 60.0° |
| H111 | C11 | C19 | H191 | 89.1° | 180.0° |
| H111 | C11 | C19 | H192 | 161.4° | 60.0° |
| H112 | C11 | C19 | C18 | 145.6° | 60.0° |
| H112 | C11 | C19 | H191 | 20.4° | 60.0° |
| H112 | C11 | C19 | H192 | 89.1° | 180.0° |
| I4 | C13 | C14 | N2 | 0.2° | 0.2° |
| I4 | C13 | C12 | C14 | 179.9° | 179.5° |
| I4 | C13 | C12 | C17 | 180.0° | 180.0° |
| I4 | C13 | C12 | C20 | 0.0° | 0.3° |
| I4 | C13 | C14 | C15 | 180.0° | 180.0° |
| I5 | C15 | C14 | N2 | 0.2° | 0.0° |
| I5 | C15 | C14 | C13 | 180.0° | 179.7° |
| I5 | C15 | C14 | C16 | 179.9° | 179.9° |
| I5 | C15 | C16 | C17 | 180.0° | 180.0° |
| I5 | C15 | C16 | H16 | 0.0° | 0.1° |
| I6 | C17 | C12 | C13 | 180.0° | 179.7° |
| I6 | C17 | C12 | C16 | 179.9° | 179.9° |
| I6 | C17 | C12 | C20 | 0.1° | 0.1° |
| I6 | C17 | C16 | C15 | 179.9° | 180.0° |
| I6 | C17 | C16 | H16 | 0.1° | 0.1° |
| O4 | C18 | N2 | C14 | 0.3° | 5.2° |
| O4 | C18 | N2 | C19 | 179.5° | 180.0° |
| O4 | C18 | N2 | HB | 179.7° | 174.8° |
| O4 | C18 | C19 | H191 | 142.2° | 120.0° |
| O4 | C18 | C19 | H192 | 32.8° | 120.0° |
| O5 | C20 | O6 | C12 | 179.9° | 179.9° |
| O5 | C20 | C12 | C13 | 95.9° | 90.4° |
| O5 | C20 | C12 | C17 | 84.0° | 89.9° |
| HA | O5 | C20 | O6 | 180.0° | 0.1° |
| HA | O5 | C20 | C12 | 0.1° | 180.0° |
| O6 | C20 | C12 | C13 | 84.0° | 89.7° |
| O6 | C20 | C12 | C17 | 96.0° | 90.0° |
| C14 | N2 | C18 | HB | 180.0° | 180.0° |
| N2 | C14 | C13 | C12 | 179.6° | 179.7° |
| N2 | C14 | C13 | C15 | 179.8° | 179.8° |
| N2 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | N2 | C18 | C19 | 179.2° | 174.8° |
| C18 | N2 | C14 | C13 | 77.8° | 58.8° |
| C18 | N2 | C14 | C15 | 102.4° | 121.4° |
| N2 | C18 | C19 | H191 | 38.3° | 60.0° |
| N2 | C18 | C19 | H192 | 147.8° | 60.0° |
| HB | N2 | C14 | C13 | 102.2° | 121.2° |
| HB | N2 | C14 | C15 | 77.6° | 58.6° |
| HB | N2 | C18 | C19 | 0.8° | 5.2° |
| C13 | C12 | C17 | C20 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C13 | C12 | C17 | C16 | 0.0° | 0.2° |
| C17 | C12 | C13 | C14 | 0.1° | 0.5° |
| C12 | C17 | C16 | C15 | 0.0° | 0.1° |
| C12 | C17 | C16 | H16 | 180.0° | 180.0° |
| C20 | C12 | C13 | C14 | 179.9° | 179.7° |
| C20 | C12 | C17 | C16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C18 | C19 | H191 | H192 | 116.7° | 120.0° |
